ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C14H19N3O6S — CID 7585618

IUPACethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C14H19N3O6S/c1-4-22-10(19)6-15-9(18)7-24-12-11(13(20)23-5-2)8(3)16-14(21)17-12/h4-7H2,1-3H3,(H,15,18)(H,16,17,21)
InChIKeyVKASSWPKQFKUKM-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.03
Rot. Bonds8

About ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585618) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585618
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)CNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C14H19N3O6S/c1-4-22-10(19)6-15-9(18)7-24-12-11(13(20)23-5-2)8(3)16-14(21)17-12/h4-7H2,1-3H3,(H,15,18)(H,16,17,21)
InChIKeyVKASSWPKQFKUKM-UHFFFAOYSA-N
XLogP0.03
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585618) is ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)CNC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is VKASSWPKQFKUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-4-22-10(19)6-15-9(18)7-24-12-11(13(20)23-5-2)8(3)16-14(21)17-12/h4-7H2,1-3H3,(H,15,18)(H,16,17,21).
What are the key properties of ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 0.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).